systemsDock: a web server for network pharmacology-based prediction and analysis.
systemsDock: a web server for network pharmacology-based prediction and analysis.
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DOI：
10.1093/nar/gkw335
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发表时间：
2016-07-08
影响因子：
14.9
通讯作者：
Kitano H
中科院分区：
文献类型：
--
作者：
Hsin KY;Matsuoka Y;Asai Y;Kamiyoshi K;Watanabe T;Kawaoka Y;Kitano H
我们提出了一个用于基于网络药理学的预测和分析的Web服务器Systems Dock，它允许对接模拟和分子路径图来综合表征配体的选择性和解释配体在复杂分子网络上的作用。它结合了精心设计的分子对接评分功能，以评估蛋白质-配体结合潜力。为了便于大规模筛选和研究，Systems Dock具有用户友好的图形用户界面，用于分子准备、参数说明和结果检查。针对单个蛋白质的配基结合潜力可以直接显示在上传的分子相互作用图上，允许用户系统地研究药物或候选药物的网络依赖效应。给出了一个案例研究，展示了如何使用Systems Dock来发现测试化合物的多目标活性。可在http://systemsdock.unit.oist.jp/.上免费访问SysDock
We present systemsDock, a web server for network pharmacology-based prediction and analysis, which permits docking simulation and molecular pathway map for comprehensive characterization of ligand selectivity and interpretation of ligand action on a complex molecular network. It incorporates an elaborately designed scoring function for molecular docking to assess protein–ligand binding potential. For large-scale screening and ease of investigation, systemsDock has a user-friendly GUI interface for molecule preparation, parameter specification and result inspection. Ligand binding potentials against individual proteins can be directly displayed on an uploaded molecular interaction map, allowing users to systemically investigate network-dependent effects of a drug or drug candidate. A case study is given to demonstrate how systemsDock can be used to discover a test compound's multi-target activity. systemsDock is freely accessible at http://systemsdock.unit.oist.jp/.